RDKit Cheminformatics Toolkit
Skill Verifiziert AktivCheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
To provide a robust and well-documented interface for advanced cheminformatics tasks using the RDKit library, empowering AI agents in drug discovery and computational chemistry research.
Funktionen
- SMILES/SDF/MOL/PDB parsing and writing
- Molecular descriptor calculation (MW, LogP, TPSA, etc.)
- Fingerprinting (Morgan, RDKit, MACCS, etc.) and similarity calculation
- Substructure searching using SMARTS
- 2D and 3D coordinate generation
- Chemical reaction handling
- Molecular visualization
Anwendungsfälle
- Analyzing molecular properties for drug-likeness
- Screening large databases for similar compounds
- Identifying specific functional groups or scaffolds
- Generating 3D conformations for molecular docking
Nicht-Ziele
- Providing a simpler interface for standard workflows (use datamol for that)
- Replacing the need for understanding cheminformatics concepts
- Performing tasks outside the scope of RDKit's capabilities
Praktiken
- Cheminformatics best practices
- Molecular data processing
- Scientific code execution
Voraussetzungen
- Python 3.11+ (3.12+ recommended)
- uv (Python package manager)
- An AI agent supporting the Agent Skills standard (e.g., Cursor, Claude Code)
- macOS, Linux, or Windows with WSL2
Execution
- info:Pinned dependenciesThe RDKit library is the primary dependency. While specific versions are not pinned in the SKILL.md itself, it is standard practice for Python packages to be managed by environment tools like Conda or pip, which handle versioning.
Installation
npx skills add K-Dense-AI/claude-scientific-skillsFührt das Vercel skills CLI (skills.sh) via npx aus — benötigt Node.js lokal und mindestens einen installierten skills-kompatiblen Agent (Claude Code, Cursor, Codex, …). Setzt voraus, dass das Repo dem agentskills.io-Format folgt.
Qualitätspunktzahl
VerifiziertVertrauenssignale
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